2-amino-1-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indole-3-carbonitrile

• ChemBase ID: 256793
• Molecular Formular: C14H15N3O
• Molecular Mass: 241.2884
• Monoisotopic Mass: 241.12151212
• SMILES: n1(c(c(c2c1CCCC2)C#N)N)Cc1occc1
• Canonical SMILES: N#Cc1c(N)n(c2c1CCCC2)Cc1ccco1
• InChI: InChI=1S/C14H15N3O/c15-8-12-11-5-1-2-6-13(11)17(14(12)16)9-10-4-3-7-18-10/h3-4,7H,1-2,5-6,9,16H2
• InChIKey: XCSWPPILQZRBNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indole-3-carbonitrile
• IUPAC Traditional name: 2-amino-1-(furan-2-ylmethyl)-4,5,6,7-tetrahydroindole-3-carbonitrile
• Synonyms: 2-amino-1-(2-furylmethyl)-4,5,6,7-tetrahydro-1H-indole-3-carbonitrile

Database IDs

• MDL Number: MFCD11099477
• PubChem SID: 164312703
• PubChem CID: 13640489

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3942988
• LogD (pH = 7.4): 2.3943343
• Log P: 2.3943348
• Molar Refractivity: 69.906 cm^3
• Polarizability: 25.71252 Å^3
• Polar Surface Area: 67.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 2.73

Product Information

• Purity: 95%